Covid19Pdb5RED

Content:

• See also
• Deposited
• (Re-)refinement

See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

    Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
    1.608         0.9525   0.0000  -0.3044       0.979 a* - 0.206 c*
    1.564         0.0000   1.0000   0.0000       b*
    1.475         0.3044   0.0000   0.9525       0.670 a* + 0.742 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.68 %   
Rotamer outliers      =   1.07 %   
C-beta deviations     =     1   
Clashscore            =   6.76   
RMS(bonds)            =   0.0138   
RMS(angles)           =   1.83   
MolProbity score      =   1.46   
Resolution            =   1.47   
R-work                =   0.1810   
R-free                =   0.2110   

Additional analysis:

Number of waters      =   387

<B> (all atoms) =   23.51 ( sd =   10.99 ) for       2922 non-hydrogen atoms
<B>   (protein) =   21.28 ( sd =    9.24 ) for       2508 non-hydrogen atoms
<B>     (water) =   35.85 ( sd =   10.98 ) for        387 non-hydrogen atoms
<B>    (others) =   36.50 ( sd =   18.12 ) for         27 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   11.18 /   80.44
B min/max   (protein non-hydrogen atoms) =   11.18 /   80.44
B min/max     (water non-hydrogen atoms) =   12.94 /   71.55
B min/max     (other non-hydrogen atoms) =   20.99 /   68.83

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.34 %   
Rotamer outliers      =   1.07 %   
C-beta deviations     =     0   
Clashscore            =   3.38   
RMS(bonds)            =   0.0117   
RMS(angles)           =   1.57   
MolProbity score      =   1.15   
Resolution            =   1.47   
R-work                =   0.1911   
R-free                =   0.2173   

Additional analysis:

Number of waters      =   353

<B> (all atoms) =   24.37 ( sd =    9.93 ) for       2888 non-hydrogen atoms
<B>   (protein) =   22.20 ( sd =    7.65 ) for       2508 non-hydrogen atoms
<B>     (water) =   36.98 ( sd =   10.67 ) for        353 non-hydrogen atoms
<B>    (others) =   47.19 ( sd =   25.36 ) for         27 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =    5.72 /   87.85
B min/max   (protein non-hydrogen atoms) =    5.72 /   60.96
B min/max     (water non-hydrogen atoms) =   15.07 /   83.67
B min/max     (other non-hydrogen atoms) =   24.84 /   87.85

Refinement progression:

Results: